11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C37H29BN2 — CID 163806017

About 11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 163806017) has the molecular formula C37H29BN2 and a molecular weight of 512.47 g/mol. Its IUPAC name is 11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 163806017
• Molecular Formula: C37H29BN2
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.24
• IUPAC Name: 11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC1(C)C=CC=C1c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C37H29BN2/c1-37(2)23-13-18-29(37)26-24-34-36-35(25-26)40(28-16-7-4-8-17-28)33-22-12-10-20-31(33)38(36)30-19-9-11-21-32(30)39(34)27-14-5-3-6-15-27/h3-25H,1-2H3
• InChIKey: NJCMEZLUDLEJIH-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 163806017) is 11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)C=CC=C1c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is NJCMEZLUDLEJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29BN2/c1-37(2)23-13-18-29(37)26-24-34-36-35(25-26)40(28-16-7-4-8-17-28)33-22-12-10-20-31(33)38(36)30-19-9-11-21-32(30)39(34)27-14-5-3-6-15-27/h3-25H,1-2H3.

What are the key properties of 11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 512.47 g/mol, XLogP of 7.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(5,5-dimethylcyclopenta-1,3-dien-1-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 163806017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).